ergo
|
Public Member Functions | |
XCEvaluator (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &dens) | |
~XCEvaluator () | |
Protected Attributes | |
const BasisInfoStruct & | bisOrig |
const IntegralInfo & | integralInfo |
const Molecule & | mol |
const Dft::GridParams & | gss |
std::vector< int > const & | permutationHML |
int * | aoMap |
BasisInfoStruct * | bisPermuted |
Dft::SparsePattern * | pattern |
XCEvaluator::XCEvaluator | ( | const BasisInfoStruct & | bisOrig_, |
const IntegralInfo & | integralInfo_, | ||
const Molecule & | mol_, | ||
const Dft::GridParams & | gss_, | ||
std::vector< int > const & | permutationHML_, | ||
const symmMatrix & | dens | ||
) |
References aoMap, bisOrig, bisPermuted, Dft::HiCuGridParams::box_size, createGridMatrix(), dft_hicu_grid_init_mutex, do_output(), grid_close(), grid_generate_sparse_pattern(), grid_is_ready(), grid_open_full(), Dft::GridParams::gridType, gss, Dft::GridParams::hicuParams, integralInfo, LOG_AREA_DFT, LOG_CAT_INFO, Dft::HiCuGridParams::maxError, mol, BasisInfoStruct::noOfShells, pattern, permutationHML, BasisInfoStruct::permuteShells(), setupShellMap(), Dft::HiCuGridParams::start_box_size_debug, and Dft::GridParams::TYPE_HICU.
XCEvaluator::~XCEvaluator | ( | ) |
References aoMap, bisPermuted, and pattern.
|
protected |
|
protected |
Referenced by XCEvaluator().
|
protected |
Referenced by XCEvaluatorRestricted::getXC(), XCEvaluator(), and ~XCEvaluator().
|
protected |
Referenced by XCEvaluatorRestricted::getXC(), and XCEvaluator().
|
protected |
Referenced by XCEvaluator().
|
protected |
Referenced by XCEvaluatorRestricted::getXC(), and XCEvaluator().
|
protected |
|
protected |